1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene

C11H20OS — CID 123980832

IUPAC1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene
SMILESCCOS1=CC=CC(C)C(C)C1C
InChIInChI=1S/C11H20OS/c1-5-12-13-8-6-7-9(2)10(3)11(13)4/h6-11H,5H2,1-4H3
InChIKeyANBTXWJZDFJVIE-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.24
Rot. Bonds2

About 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene

1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene (PubChem CID 123980832) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene.

Molecular Properties

Compound Name1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene
PubChem CID123980832
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene
SMILESCCOS1=CC=CC(C)C(C)C1C
InChIInChI=1S/C11H20OS/c1-5-12-13-8-6-7-9(2)10(3)11(13)4/h6-11H,5H2,1-4H3
InChIKeyANBTXWJZDFJVIE-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohex-3-en-1-ylethyl-ethoxy-methylsulfanium
CID 142911511
[(Z)-4-ethenylhept-5-enyl]-ethoxy-methoxy-methyl-lambda4-sulfane
CID 163276405

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene?
The IUPAC name of 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene (CID 123980832) is 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene.
What is the SMILES notation for 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene?
The canonical SMILES for 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene is CCOS1=CC=CC(C)C(C)C1C.
What is the InChIKey of 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene?
The InChIKey is ANBTXWJZDFJVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-5-12-13-8-6-7-9(2)10(3)11(13)4/h6-11H,5H2,1-4H3.
What are the key properties of 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene?
1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene has a molecular weight of 200.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3,4-trimethyl-1λ4-thiacyclohepta-5,7-diene is sourced from PubChem (CID 123980832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).